QuantumATK: an integrated platform of electronic and atomic-scale modelling tools

The PseudoDojo : Training and grading a 85 element optimized norm-conserving pseudopotential table

(2018) M.J. van Setten et al.   COMPUTER PHYSICS COMMUNICATIONS

Tunneling current in HfO2 and Hf0.5Zr0.5O2-based ferroelectric tunnel junction

(2018) Zhipeng Dong et al.   JOURNAL OF APPLIED PHYSICS

A graphene-edge ferroelectric molecular switch

(2018) Jose Manuel Caridad et al.   NANO LETTERS

Thermoelectric Materials: Accelerated Screening of Thermoelectric Materials by First-Principles Computations of Electron-Phonon Scattering (Adv. Energy Mater. 20/2018)

(2018) Georgy Samsonidze et al.   Advanced Energy Materials

Modeling lithium-ion solid-state electrolytes with a pinball model

(2018) Leonid Kahle et al.   PHYSICAL REVIEW MATERIALS

Efficient First-Principles Calculation of Phonon-Assisted Photocurrent in Large-Scale Solar-Cell Devices

(2018) Mattias Palsgaard et al.   Physical Review Applied

Stacked Janus Device Concepts: Abrupt pn-Junctions and Cross-Plane Channels

(2018) Mattias Palsgaard et al.   NANO LETTERS

Self-Diffusion of Surface Defects at Copper–Water Interfaces

(2017) Suresh Kondati Natarajan et al.   Journal of Physical Chemistry C

Method for determining optimal supercell representation of interfaces

(2017) Daniele Stradi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Multiscale modeling of doping processes in advanced semiconductor devices

(2017) Nikolas Zographos et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

ATK-ForceField: a new generation molecular dynamics software package

(2017) Julian Schneider et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Field Effect in Graphene-Based van der Waals Heterostructures: Stacking Sequence Matters

(2017) Daniele Stradi et al.   NANO LETTERS

Flexural-Phonon Scattering Induced by Electrostatic Gating in Graphene

(2017) Tue Gunst et al.   PHYSICAL REVIEW LETTERS

Investigation of inversion, accumulation and junctionless mode bulk Germanium FinFETs

(2017) Vasanthan Thirunavukkarasu et al.   SUPERLATTICES AND MICROSTRUCTURES

Electron mean free path in elemental metals

(2016) Daniel Gall   JOURNAL OF APPLIED PHYSICS

Adaptively Compressed Exchange Operator

(2016) Lin Lin   Journal of Chemical Theory and Computation

Reproducibility in density functional theory calculations of solids

(2016) K. Lejaeghere et al.   SCIENCE

Analysis of estimators for Adaptive Kinetic Monte Carlo

(2016) David Aristoff et al.   Communications in Applied Mathematics and Computational Science

Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

(2016) Hongxia Zhong et al.   Scientific Reports

Compositional bowing of band energies and their deformation potentials in strained InGaAs ternary alloys: A first-principles study

(2015) Petr A. Khomyakov et al.   APPLIED PHYSICS LETTERS

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab-Initio Simulation of van der Waals MoTe2–SnS2 Heterotunneling FETs for Low-Power Electronics

(2015) Aron Szabo et al.   IEEE ELECTRON DEVICE LETTERS

Perspectives on external electric fields in molecular simulation: progress, prospects and challenges

(2015) Niall J. English et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Molecular dynamics simulations on lithium diffusion in LiFePO4: the effect of anti-site defects

(2015) Boyang Hu et al.   Journal of Materials Chemistry A

Giant Seebeck coefficient in semiconducting single-wall carbon nanotube film

(2014) Yusuke Nakai et al.   Applied Physics Express

Current-induced forces: a simple derivation

(2014) Tchavdar N Todorov et al.   EUROPEAN JOURNAL OF PHYSICS

Molecular dynamics saddle search adaptive kinetic Monte Carlo

(2014) Samuel T. Chill et al.   JOURNAL OF CHEMICAL PHYSICS

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

Initial Assessment of an Empirical Potential as a Portable Tool for Rapid Investigation of Li+ Diffusion in Li+-Battery Cathode Materials

(2014) Ramzi Kutteh et al.   Journal of Physical Chemistry C

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

(2014) A Marek et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Electronics based on two-dimensional materials

(2014) Gianluca Fiori et al.   Nature Nanotechnology

Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation

(2014) Jing-Tao Lü et al.   PHYSICAL REVIEW B

Generation and transport of valley-polarized current in transition-metal dichalcogenides

(2014) Lei Zhang et al.   PHYSICAL REVIEW B

Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties

(2013) M. Saiful Islam et al.   CHEMICAL SOCIETY REVIEWS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Algorithms for Langevin and DPD Dynamics

(2012) N. Goga et al.   Journal of Chemical Theory and Computation

The electronic structure and optical response of rutile, anatase and brookite TiO2

(2012) M Landmann et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First-principles analysis of photocurrent in graphenePNjunctions

(2012) Jingzhe Chen et al.   PHYSICAL REVIEW B

Current-induced atomic dynamics, instabilities, and Raman signals: Quasiclassical Langevin equation approach

(2012) Jing-Tao Lü et al.   PHYSICAL REVIEW B

Generalized phonon-assisted Zener tunneling in indirect semiconductors with non-uniform electric fields: A rigorous approach

(2011) William Vandenberghe et al.   JOURNAL OF APPLIED PHYSICS

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material

(2011) S. E. Boulfelfel et al.   JOURNAL OF MATERIALS CHEMISTRY

Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

(2011) Sang-Pil Kim et al.   JOURNAL OF POWER SOURCES

Screening for high-performance piezoelectrics using high-throughput density functional theory

(2011) Rickard Armiento et al.   PHYSICAL REVIEW B

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

(2011) Luiz G. Ferreira et al.   AIP Advances

Atomistic Modeling of Realistically Extended Semiconductor Devices with NEMO and OMEN

(2010) Gerhard Klimeck et al.   COMPUTING IN SCIENCE & ENGINEERING

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structure and performance of LiFePO4 cathode materials: A review

(2010) Wei-Jun Zhang   JOURNAL OF POWER SOURCES

Graphene photodetectors for high-speed optical communications

(2010) Thomas Mueller et al.   Nature Photonics

Recent atomistic modelling studies of energy materials: batteries included

(2010) M. S. Islam   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Finite-bias electronic transport of molecules in a water solution

(2010) I. Rungger et al.   PHYSICAL REVIEW B

Efficient implementation of the nonequilibrium Green function method for electronic transport calculations

(2010) Taisuke Ozaki et al.   PHYSICAL REVIEW B

Semiempirical model for nanoscale device simulations

(2010) Kurt Stokbro et al.   PHYSICAL REVIEW B

Size-Dependent Resistivity in Nanoscale Interconnects

(2009) Daniel Josell et al.   Annual Review of Materials Research

Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit

(2009) Axel van de Walle   CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Density-functional theory of the magnetic anisotropy of nanostructures: an assessment of different approximations

(2009) Piotr Błoński et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient wave-function matching approach for quantum transport calculations

(2009) Hans Henrik B. Sørensen et al.   PHYSICAL REVIEW B

Surface energies, work functions, and surface relaxations of low-index metallic surfaces from first principles

(2009) Nicholas E. Singh-Miller et al.   PHYSICAL REVIEW B

Surface-Decorated Silicon Nanowires: A Route to High-ZTThermoelectrics

(2009) Troels Markussen et al.   PHYSICAL REVIEW LETTERS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics

(2008) Lijun Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Block tridiagonal matrix inversion and fast transmission calculations

(2008) Dan Erik Petersen et al.   JOURNAL OF COMPUTATIONAL PHYSICS

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory and beyond—opportunities for quantum methods in materials modeling semiconductor technology

(2008) Sadasivan Shankar et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Krylov subspace method for evaluating the self-energy matrices in electron transport calculations

(2008) Hans Henrik B. Sørensen et al.   PHYSICAL REVIEW B

Approximation to density functional theory for the calculation of band gaps of semiconductors

(2008) Luiz G. Ferreira et al.   PHYSICAL REVIEW B

Band offsets of ultrathin high-κoxide films with Si

(2008) Eric Bersch et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS